REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3df1_1_E DATA FIRST_RESID 9 DATA SEQUENCE ELQEKLIAVN RVSKTVKGGR IFSFTALTVV GDGNGRVGFG YGKAREVPAA DATA SEQUENCE IQKAMEKARR NMINVALNNG TLQHPVKGVH TGSRVFMQPA SEGTGIIAGG DATA SEQUENCE AMRAVLEVAG VHNVLAKAYG STNPINVVRA TIDGLENMNS PEMVAAKRGK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.606 176.600 0.011 0.000 1.382 9 E CA 0.000 56.406 56.400 0.010 0.000 0.976 9 E CB 0.000 29.705 29.700 0.008 0.000 0.812 10 L N 2.095 123.324 121.223 0.010 0.000 2.385 10 L HA 0.351 4.691 4.340 -0.000 0.000 0.285 10 L C -0.436 176.441 176.870 0.012 0.000 1.125 10 L CA -0.433 54.413 54.840 0.011 0.000 0.890 10 L CB 0.049 42.114 42.059 0.011 0.000 1.251 10 L HN 0.349 nan 8.230 nan 0.000 0.445 11 Q N 2.752 122.560 119.800 0.013 0.000 2.300 11 Q HA 0.091 4.431 4.340 -0.000 0.000 0.280 11 Q C -0.446 175.563 176.000 0.015 0.000 1.033 11 Q CA 0.565 56.376 55.803 0.014 0.000 0.903 11 Q CB 0.578 29.324 28.738 0.014 0.000 1.195 11 Q HN 0.418 nan 8.270 nan 0.000 0.386 12 E N 2.551 122.760 120.200 0.014 0.000 2.121 12 E HA 0.242 4.591 4.350 -0.000 0.000 0.255 12 E C -0.878 175.732 176.600 0.016 0.000 0.906 12 E CA -0.616 55.794 56.400 0.016 0.000 0.745 12 E CB 0.889 30.596 29.700 0.011 0.000 1.155 12 E HN 0.115 nan 8.360 nan 0.000 0.424 13 K N 2.600 123.012 120.400 0.020 0.000 2.235 13 K HA 0.269 4.589 4.320 -0.000 0.000 0.266 13 K C -0.905 175.710 176.600 0.025 0.000 0.980 13 K CA -0.639 55.660 56.287 0.019 0.000 0.849 13 K CB 0.865 33.375 32.500 0.017 0.000 1.098 13 K HN 0.319 nan 8.250 nan 0.000 0.445 14 L N 7.430 128.666 121.223 0.022 0.000 2.282 14 L HA 0.207 4.547 4.340 -0.000 0.000 0.287 14 L C 0.740 177.627 176.870 0.029 0.000 1.075 14 L CA 0.259 55.116 54.840 0.028 0.000 0.839 14 L CB -0.040 42.031 42.059 0.020 0.000 1.219 14 L HN 0.869 nan 8.230 nan 0.000 0.434 15 I N 4.229 124.821 120.570 0.037 0.000 2.058 15 I HA -0.167 4.003 4.170 -0.000 0.000 0.235 15 I C 0.991 177.126 176.117 0.031 0.000 1.053 15 I CA 1.434 62.752 61.300 0.030 0.000 1.313 15 I CB -0.002 38.017 38.000 0.031 0.000 1.039 15 I HN 0.777 nan 8.210 nan 0.000 0.396 16 A N -0.937 121.910 122.820 0.045 0.000 2.544 16 A HA 0.594 4.914 4.320 -0.000 0.000 0.291 16 A C -1.549 176.084 177.584 0.082 0.000 1.055 16 A CA -0.394 51.673 52.037 0.051 0.000 0.651 16 A CB 1.214 20.237 19.000 0.038 0.000 1.296 16 A HN -0.059 nan 8.150 nan 0.000 0.431 17 V N 0.685 120.655 119.914 0.092 0.000 2.823 17 V HA 0.703 4.823 4.120 -0.000 0.000 0.312 17 V C -0.716 175.478 176.094 0.168 0.000 1.072 17 V CA -0.706 61.678 62.300 0.140 0.000 0.937 17 V CB 1.958 33.847 31.823 0.109 0.000 1.013 17 V HN 1.004 nan 8.190 nan 0.000 0.430 18 N N 3.575 122.408 118.700 0.222 0.000 2.362 18 N HA 0.530 5.270 4.740 -0.000 0.000 0.299 18 N C 0.327 175.975 175.510 0.229 0.000 1.170 18 N CA -0.890 52.274 53.050 0.190 0.000 0.825 18 N CB 2.210 40.789 38.487 0.152 0.000 1.299 18 N HN 0.706 nan 8.380 nan 0.000 0.502 19 R N 1.128 121.692 120.500 0.106 0.000 2.054 19 R HA 0.160 4.500 4.340 -0.000 0.000 0.223 19 R C -0.371 175.832 176.300 -0.162 0.000 1.176 19 R CA 0.973 57.018 56.100 -0.092 0.000 0.934 19 R CB -0.332 29.919 30.300 -0.081 0.000 0.828 19 R HN 0.427 nan 8.270 nan 0.000 0.441 20 V N -0.672 119.203 119.914 -0.065 0.000 3.570 20 V HA -0.154 3.966 4.120 -0.000 0.000 0.510 20 V C -0.826 175.218 176.094 -0.083 0.000 0.682 20 V CA 0.879 63.152 62.300 -0.044 0.000 2.063 20 V CB -1.129 30.689 31.823 -0.008 0.000 2.487 20 V HN 0.906 nan 8.190 nan 0.000 0.510 21 S N 2.459 118.129 115.700 -0.049 0.000 2.567 21 S HA 0.805 5.275 4.470 -0.000 0.000 0.270 21 S C -1.309 173.268 174.600 -0.038 0.000 1.152 21 S CA -0.224 57.947 58.200 -0.048 0.000 0.835 21 S CB 2.515 65.700 63.200 -0.025 0.000 1.115 21 S HN 1.428 nan 8.310 nan 0.000 0.459 22 K N 1.502 121.874 120.400 -0.047 0.000 2.613 22 K HA 0.433 4.753 4.320 -0.000 0.000 0.248 22 K C -0.877 175.701 176.600 -0.036 0.000 0.959 22 K CA -0.271 55.991 56.287 -0.041 0.000 0.855 22 K CB 1.861 34.329 32.500 -0.053 0.000 1.143 22 K HN 0.846 nan 8.250 nan 0.000 0.437 23 T N 2.572 117.113 114.554 -0.021 0.000 2.856 23 T HA 0.490 4.840 4.350 -0.000 0.000 0.292 23 T C -0.147 174.543 174.700 -0.016 0.000 0.980 23 T CA -0.281 61.810 62.100 -0.014 0.000 1.091 23 T CB 0.683 69.548 68.868 -0.006 0.000 0.936 23 T HN 0.452 nan 8.240 nan 0.000 0.503 24 V N 2.993 122.898 119.914 -0.016 0.000 3.156 24 V HA 0.591 4.711 4.120 -0.000 0.000 0.310 24 V C 1.460 177.549 176.094 -0.009 0.000 1.234 24 V CA -0.559 61.732 62.300 -0.015 0.000 1.065 24 V CB 1.557 33.366 31.823 -0.023 0.000 1.088 24 V HN 0.958 nan 8.190 nan 0.000 0.451 25 K N 0.733 121.127 120.400 -0.009 0.000 2.052 25 K HA -0.139 4.181 4.320 -0.000 0.000 0.215 25 K C 1.795 178.393 176.600 -0.003 0.000 1.053 25 K CA 2.453 58.737 56.287 -0.005 0.000 0.934 25 K CB -1.305 31.192 32.500 -0.005 0.000 0.717 25 K HN 1.075 nan 8.250 nan 0.000 0.450 26 G N 0.790 109.588 108.800 -0.004 0.000 2.432 26 G HA2 0.191 4.151 3.960 -0.000 0.000 0.219 26 G HA3 0.191 4.151 3.960 -0.000 0.000 0.219 26 G C 0.686 175.589 174.900 0.006 0.000 1.135 26 G CA 0.740 45.840 45.100 0.001 0.000 0.767 26 G HN 0.819 nan 8.290 nan 0.000 0.550 27 G N -1.204 107.598 108.800 0.003 0.000 2.332 27 G HA2 0.235 4.195 3.960 -0.000 0.000 0.265 27 G HA3 0.235 4.195 3.960 -0.000 0.000 0.265 27 G C -1.089 173.815 174.900 0.007 0.000 1.329 27 G CA -0.320 44.785 45.100 0.010 0.000 0.949 27 G HN 0.347 nan 8.290 nan 0.000 0.476 28 R N 0.191 120.703 120.500 0.020 0.000 2.490 28 R HA 0.596 4.936 4.340 -0.000 0.000 0.278 28 R C -0.767 175.546 176.300 0.021 0.000 1.069 28 R CA -0.335 55.777 56.100 0.020 0.000 1.080 28 R CB 0.303 30.624 30.300 0.034 0.000 1.030 28 R HN 0.441 nan 8.270 nan 0.000 0.491 29 I N 6.115 126.667 120.570 -0.030 0.000 2.420 29 I HA 0.177 4.347 4.170 -0.000 0.000 0.282 29 I C -0.259 175.756 176.117 -0.170 0.000 1.019 29 I CA -1.016 60.198 61.300 -0.144 0.000 1.130 29 I CB 0.934 38.822 38.000 -0.188 0.000 1.262 29 I HN 0.489 nan 8.210 nan 0.000 0.454 30 F N 4.759 124.658 119.950 -0.085 0.000 2.538 30 F HA 0.533 5.060 4.527 -0.000 0.000 0.371 30 F C 0.492 176.179 175.800 -0.188 0.000 1.087 30 F CA 0.157 58.059 58.000 -0.162 0.000 1.250 30 F CB 0.446 39.350 39.000 -0.160 0.000 1.110 30 F HN 0.358 nan 8.300 nan 0.000 0.570 31 S N 2.623 118.199 115.700 -0.206 0.000 2.874 31 S HA 0.861 5.331 4.470 -0.000 0.000 0.318 31 S C -1.675 172.697 174.600 -0.379 0.000 1.109 31 S CA -0.625 57.461 58.200 -0.191 0.000 0.878 31 S CB 0.974 64.104 63.200 -0.115 0.000 1.307 31 S HN 0.548 nan 8.310 nan 0.000 0.592 32 F N 0.134 120.110 119.950 0.043 0.000 2.665 32 F HA 0.506 5.033 4.527 -0.000 0.000 0.308 32 F C -0.508 175.304 175.800 0.021 0.000 1.112 32 F CA -0.326 57.704 58.000 0.050 0.000 0.972 32 F CB 2.123 41.156 39.000 0.056 0.000 1.295 32 F HN 0.658 nan 8.300 nan 0.000 0.440 33 T N -0.059 114.678 114.554 0.305 0.000 2.952 33 T HA 0.894 5.244 4.350 -0.000 0.000 0.305 33 T C -1.345 173.515 174.700 0.268 0.000 1.064 33 T CA -0.796 61.422 62.100 0.196 0.000 1.008 33 T CB 1.737 70.780 68.868 0.291 0.000 1.078 33 T HN 1.047 nan 8.240 nan 0.000 0.459 34 A N 2.988 125.929 122.820 0.202 0.000 2.353 34 A HA 0.736 5.056 4.320 -0.000 0.000 0.299 34 A C -1.024 176.758 177.584 0.329 0.000 1.089 34 A CA -0.828 51.338 52.037 0.215 0.000 0.736 34 A CB 1.282 20.336 19.000 0.090 0.000 1.195 34 A HN 1.024 nan 8.150 nan 0.000 0.447 35 L N 2.631 124.041 121.223 0.311 0.000 2.272 35 L HA 0.799 5.139 4.340 -0.000 0.000 0.289 35 L C 0.025 176.978 176.870 0.138 0.000 1.032 35 L CA 0.530 55.526 54.840 0.261 0.000 0.810 35 L CB 1.450 43.542 42.059 0.056 0.000 1.205 35 L HN 0.701 nan 8.230 nan 0.000 0.422 36 T N 4.506 119.136 114.554 0.127 0.000 2.909 36 T HA 0.729 5.079 4.350 -0.000 0.000 0.299 36 T C -1.230 173.527 174.700 0.095 0.000 1.073 36 T CA -0.247 61.904 62.100 0.085 0.000 0.999 36 T CB 1.261 70.164 68.868 0.058 0.000 1.098 36 T HN 0.666 nan 8.240 nan 0.000 0.477 37 V N 1.517 121.481 119.914 0.083 0.000 2.715 37 V HA 0.963 5.083 4.120 -0.000 0.000 0.310 37 V C -0.966 175.166 176.094 0.064 0.000 1.054 37 V CA -0.722 61.637 62.300 0.098 0.000 0.928 37 V CB 1.711 33.585 31.823 0.084 0.000 1.007 37 V HN 0.669 nan 8.190 nan 0.000 0.437 38 V N 3.773 123.728 119.914 0.068 0.000 2.509 38 V HA 0.800 4.920 4.120 -0.000 0.000 0.289 38 V C 0.612 176.730 176.094 0.040 0.000 1.026 38 V CA 0.420 62.745 62.300 0.043 0.000 0.872 38 V CB 1.129 32.972 31.823 0.033 0.000 1.017 38 V HN 1.350 nan 8.190 nan 0.000 0.436 39 G N 2.146 110.961 108.800 0.025 0.000 2.537 39 G HA2 0.546 4.506 3.960 -0.000 0.000 0.323 39 G HA3 0.546 4.506 3.960 -0.000 0.000 0.323 39 G C 0.340 175.246 174.900 0.010 0.000 1.207 39 G CA -0.079 45.031 45.100 0.015 0.000 0.976 39 G HN 0.639 nan 8.290 nan 0.000 0.487 40 D N -1.646 118.757 120.400 0.005 0.000 2.349 40 D HA 0.123 4.763 4.640 -0.000 0.000 0.215 40 D C 1.567 177.869 176.300 0.003 0.000 1.016 40 D CA 0.768 54.772 54.000 0.005 0.000 0.870 40 D CB -0.090 40.713 40.800 0.005 0.000 0.917 40 D HN 1.245 nan 8.370 nan 0.000 0.524 41 G N 1.211 110.008 108.800 -0.006 0.000 2.143 41 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.248 41 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.248 41 G C 0.648 175.538 174.900 -0.016 0.000 0.991 41 G CA 0.657 45.752 45.100 -0.009 0.000 0.689 41 G HN 0.604 nan 8.290 nan 0.000 0.522 42 N N -2.111 116.576 118.700 -0.021 0.000 1.895 42 N HA 0.280 5.020 4.740 -0.000 0.000 0.243 42 N C 1.462 176.957 175.510 -0.025 0.000 1.350 42 N CA 1.736 54.774 53.050 -0.020 0.000 0.789 42 N CB -0.341 38.147 38.487 0.001 0.000 1.195 42 N HN 0.791 nan 8.380 nan 0.000 0.489 43 G N -0.197 108.590 108.800 -0.022 0.000 2.861 43 G HA2 0.263 4.223 3.960 -0.000 0.000 0.140 43 G HA3 0.263 4.223 3.960 -0.000 0.000 0.140 43 G C -0.624 174.265 174.900 -0.019 0.000 1.440 43 G CA -0.416 44.672 45.100 -0.020 0.000 0.907 43 G HN 0.101 nan 8.290 nan 0.000 0.686 44 R N 0.014 120.510 120.500 -0.007 0.000 2.641 44 R HA 0.518 4.858 4.340 -0.000 0.000 0.269 44 R C -0.358 175.945 176.300 0.004 0.000 1.074 44 R CA 0.241 56.342 56.100 0.002 0.000 1.133 44 R CB 1.385 31.692 30.300 0.013 0.000 1.029 44 R HN 0.457 nan 8.270 nan 0.000 0.488 45 V N -1.363 118.561 119.914 0.017 0.000 2.932 45 V HA 0.869 4.989 4.120 -0.000 0.000 0.307 45 V C -0.033 176.117 176.094 0.093 0.000 1.147 45 V CA -0.995 61.323 62.300 0.029 0.000 0.951 45 V CB 1.967 33.785 31.823 -0.009 0.000 1.031 45 V HN 0.810 nan 8.190 nan 0.000 0.426 46 G N 1.609 110.486 108.800 0.129 0.000 2.644 46 G HA2 0.848 4.808 3.960 -0.000 0.000 0.307 46 G HA3 0.848 4.808 3.960 -0.000 0.000 0.307 46 G C -1.017 174.102 174.900 0.365 0.000 1.250 46 G CA -0.422 44.821 45.100 0.238 0.000 0.996 46 G HN 1.808 nan 8.290 nan 0.000 0.489 47 F N -1.563 118.387 119.950 -0.001 0.000 2.413 47 F HA 0.440 4.967 4.527 -0.000 0.000 0.377 47 F C 0.394 176.217 175.800 0.038 0.000 1.427 47 F CA -1.387 56.617 58.000 0.006 0.000 1.050 47 F CB -0.222 38.766 39.000 -0.019 0.000 1.526 47 F HN 0.663 nan 8.300 nan 0.000 0.495 48 G N 1.345 110.043 108.800 -0.171 0.000 2.272 48 G HA2 0.173 4.133 3.960 -0.000 0.000 0.247 48 G HA3 0.173 4.133 3.960 -0.000 0.000 0.247 48 G C -1.352 173.537 174.900 -0.019 0.000 1.272 48 G CA 0.036 45.023 45.100 -0.189 0.000 0.921 48 G HN 0.572 nan 8.290 nan 0.000 0.495 49 Y N 3.425 123.625 120.300 -0.166 0.000 2.721 49 Y HA 0.575 5.125 4.550 -0.000 0.000 0.328 49 Y C 0.455 176.323 175.900 -0.054 0.000 1.003 49 Y CA -1.398 56.658 58.100 -0.074 0.000 1.275 49 Y CB 0.655 39.084 38.460 -0.050 0.000 1.097 49 Y HN 0.583 nan 8.280 nan 0.000 0.514 50 G N 4.982 113.621 108.800 -0.268 0.000 2.434 50 G HA2 0.610 4.570 3.960 -0.000 0.000 0.330 50 G HA3 0.610 4.570 3.960 -0.000 0.000 0.330 50 G C -1.537 173.146 174.900 -0.362 0.000 1.155 50 G CA -1.145 43.763 45.100 -0.319 0.000 0.917 50 G HN 0.624 nan 8.290 nan 0.000 0.493 51 K N -0.708 119.525 120.400 -0.278 0.000 2.501 51 K HA 0.791 5.111 4.320 -0.000 0.000 0.252 51 K C -0.946 175.616 176.600 -0.063 0.000 0.934 51 K CA -0.873 55.318 56.287 -0.159 0.000 0.797 51 K CB 2.313 34.690 32.500 -0.205 0.000 1.270 51 K HN 0.794 nan 8.250 nan 0.000 0.431 52 A N 1.608 124.441 122.820 0.021 0.000 2.524 52 A HA 0.510 4.829 4.320 -0.000 0.000 0.286 52 A C -0.214 177.445 177.584 0.126 0.000 1.203 52 A CA -0.987 51.072 52.037 0.038 0.000 0.736 52 A CB 1.738 20.749 19.000 0.019 0.000 1.322 52 A HN 0.840 nan 8.150 nan 0.000 0.424 53 R N -0.096 120.464 120.500 0.101 0.000 2.319 53 R HA 0.110 4.450 4.340 -0.000 0.000 0.204 53 R C -0.658 175.835 176.300 0.322 0.000 0.954 53 R CA 0.656 56.847 56.100 0.151 0.000 1.066 53 R CB 0.001 30.313 30.300 0.020 0.000 0.991 53 R HN 0.709 nan 8.270 nan 0.000 0.486 54 E N -0.623 119.724 120.200 0.245 0.000 2.256 54 E HA 0.071 4.421 4.350 -0.000 0.000 0.268 54 E C 1.157 177.651 176.600 -0.176 0.000 0.877 54 E CA -0.436 56.036 56.400 0.119 0.000 0.757 54 E CB 2.381 32.108 29.700 0.047 0.000 1.183 54 E HN -0.151 nan 8.360 nan 0.000 0.418 55 V N 2.051 121.563 119.914 -0.671 0.000 2.277 55 V HA -0.240 3.880 4.120 -0.000 0.000 0.253 55 V C -0.737 175.138 176.094 -0.365 0.000 1.067 55 V CA 1.962 63.709 62.300 -0.921 0.000 1.047 55 V CB -1.730 29.615 31.823 -0.796 0.000 0.649 55 V HN 0.678 nan 8.190 nan 0.000 0.447 56 P HA -0.069 nan 4.420 nan 0.000 0.212 56 P C 1.888 179.141 177.300 -0.078 0.000 1.179 56 P CA 2.144 65.173 63.100 -0.118 0.000 0.898 56 P CB -0.164 31.485 31.700 -0.085 0.000 0.775 57 A N 1.187 123.973 122.820 -0.057 0.000 1.909 57 A HA -0.295 4.025 4.320 -0.000 0.000 0.221 57 A C 2.580 180.144 177.584 -0.033 0.000 1.223 57 A CA 3.375 55.393 52.037 -0.032 0.000 0.658 57 A CB -1.806 17.187 19.000 -0.012 0.000 0.831 57 A HN 0.295 nan 8.150 nan 0.000 0.462 58 A N -0.192 122.610 122.820 -0.031 0.000 1.873 58 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 58 A C 2.160 179.723 177.584 -0.035 0.000 1.193 58 A CA 1.892 53.914 52.037 -0.026 0.000 0.629 58 A CB -0.781 18.227 19.000 0.013 0.000 0.826 58 A HN 0.618 nan 8.150 nan 0.000 0.447 59 I N -1.286 119.264 120.570 -0.033 0.000 2.142 59 I HA -0.298 3.871 4.170 -0.000 0.000 0.240 59 I C 2.755 178.858 176.117 -0.023 0.000 1.078 59 I CA 1.881 63.169 61.300 -0.021 0.000 1.343 59 I CB -0.701 37.283 38.000 -0.025 0.000 1.046 59 I HN 0.375 nan 8.210 nan 0.000 0.405 60 Q N 1.966 121.749 119.800 -0.028 0.000 2.096 60 Q HA -0.267 4.073 4.340 -0.000 0.000 0.208 60 Q C 2.075 178.058 176.000 -0.027 0.000 0.993 60 Q CA 2.595 58.383 55.803 -0.025 0.000 0.862 60 Q CB -0.255 28.467 28.738 -0.026 0.000 0.915 60 Q HN 0.647 nan 8.270 nan 0.000 0.416 61 K N -1.475 118.905 120.400 -0.034 0.000 2.116 61 K HA 0.123 4.443 4.320 -0.000 0.000 0.203 61 K C 2.080 178.649 176.600 -0.050 0.000 1.052 61 K CA 1.020 57.281 56.287 -0.042 0.000 0.952 61 K CB -0.409 32.061 32.500 -0.050 0.000 0.729 61 K HN 0.148 nan 8.250 nan 0.000 0.446 62 A N 2.198 124.988 122.820 -0.050 0.000 1.883 62 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 62 A C 2.317 179.885 177.584 -0.027 0.000 1.186 62 A CA 1.933 53.942 52.037 -0.047 0.000 0.624 62 A CB -0.640 18.350 19.000 -0.018 0.000 0.822 62 A HN 0.337 nan 8.150 nan 0.000 0.444 63 M N -1.149 118.443 119.600 -0.015 0.000 2.117 63 M HA -0.173 4.307 4.480 -0.000 0.000 0.262 63 M C 2.179 178.468 176.300 -0.018 0.000 1.065 63 M CA 1.954 57.249 55.300 -0.008 0.000 1.114 63 M CB -0.461 32.138 32.600 -0.003 0.000 1.361 63 M HN 0.618 nan 8.290 nan 0.000 0.408 64 E N 1.380 121.565 120.200 -0.025 0.000 2.070 64 E HA -0.207 4.143 4.350 -0.000 0.000 0.197 64 E C 1.745 178.322 176.600 -0.038 0.000 1.004 64 E CA 1.735 58.118 56.400 -0.028 0.000 0.805 64 E CB -0.169 29.513 29.700 -0.030 0.000 0.744 64 E HN 0.241 nan 8.360 nan 0.000 0.451 65 K N 0.388 120.756 120.400 -0.054 0.000 2.103 65 K HA -0.069 4.251 4.320 -0.000 0.000 0.207 65 K C 2.148 178.695 176.600 -0.087 0.000 1.048 65 K CA 1.235 57.475 56.287 -0.078 0.000 0.930 65 K CB -0.634 31.805 32.500 -0.102 0.000 0.716 65 K HN 0.289 nan 8.250 nan 0.000 0.444 66 A N 1.938 124.720 122.820 -0.064 0.000 1.841 66 A HA -0.149 4.171 4.320 -0.000 0.000 0.214 66 A C 2.260 179.837 177.584 -0.012 0.000 1.195 66 A CA 1.209 53.221 52.037 -0.042 0.000 0.611 66 A CB -0.496 18.504 19.000 0.001 0.000 0.835 66 A HN 0.230 nan 8.150 nan 0.000 0.443 67 R N -0.498 119.998 120.500 -0.007 0.000 2.119 67 R HA -0.124 4.216 4.340 -0.000 0.000 0.246 67 R C 0.190 176.489 176.300 -0.001 0.000 1.146 67 R CA 1.102 57.203 56.100 0.001 0.000 0.962 67 R CB -0.328 29.971 30.300 -0.003 0.000 0.863 67 R HN 0.365 nan 8.270 nan 0.000 0.442 68 R N 1.475 121.966 120.500 -0.014 0.000 2.404 68 R HA 0.144 4.484 4.340 -0.000 0.000 0.291 68 R C -0.171 176.119 176.300 -0.017 0.000 1.025 68 R CA -0.668 55.423 56.100 -0.014 0.000 0.991 68 R CB 0.117 30.404 30.300 -0.023 0.000 1.053 68 R HN 0.144 nan 8.270 nan 0.000 0.479 69 N N 0.499 119.199 118.700 -0.001 0.000 2.643 69 N HA -0.150 4.590 4.740 -0.000 0.000 0.267 69 N C -0.754 174.789 175.510 0.055 0.000 1.158 69 N CA 0.688 53.746 53.050 0.013 0.000 0.684 69 N CB -0.798 37.678 38.487 -0.019 0.000 0.879 69 N HN 0.564 nan 8.380 nan 0.000 0.553 70 M N 0.306 119.945 119.600 0.065 0.000 2.623 70 M HA 0.703 5.183 4.480 -0.000 0.000 0.251 70 M C 0.214 176.565 176.300 0.084 0.000 1.009 70 M CA -0.967 54.390 55.300 0.094 0.000 1.155 70 M CB 0.922 33.558 32.600 0.060 0.000 1.428 70 M HN 0.284 nan 8.290 nan 0.000 0.640 71 I N -1.829 118.776 120.570 0.059 0.000 2.649 71 I HA 0.429 4.599 4.170 -0.000 0.000 0.289 71 I C -1.339 174.783 176.117 0.008 0.000 1.222 71 I CA -0.580 60.739 61.300 0.030 0.000 1.046 71 I CB 1.671 39.680 38.000 0.016 0.000 1.272 71 I HN 0.577 nan 8.210 nan 0.000 0.425 72 N N 4.162 122.865 118.700 0.005 0.000 2.472 72 N HA 0.679 5.419 4.740 -0.000 0.000 0.277 72 N C -1.170 174.333 175.510 -0.012 0.000 1.081 72 N CA -0.562 52.486 53.050 -0.003 0.000 0.973 72 N CB 1.309 39.796 38.487 0.001 0.000 1.105 72 N HN 0.513 nan 8.380 nan 0.000 0.470 73 V N 1.815 121.717 119.914 -0.020 0.000 2.588 73 V HA 0.508 4.628 4.120 -0.000 0.000 0.304 73 V C -0.086 175.994 176.094 -0.024 0.000 1.042 73 V CA -1.147 61.137 62.300 -0.027 0.000 0.877 73 V CB 1.493 33.289 31.823 -0.045 0.000 0.996 73 V HN 0.772 nan 8.190 nan 0.000 0.425 74 A N 6.251 129.061 122.820 -0.016 0.000 2.444 74 A HA 0.634 4.954 4.320 -0.000 0.000 0.287 74 A C -0.272 177.302 177.584 -0.016 0.000 1.195 74 A CA 0.029 52.060 52.037 -0.010 0.000 0.858 74 A CB -0.503 18.498 19.000 0.001 0.000 1.117 74 A HN 0.792 nan 8.150 nan 0.000 0.521 75 L N 3.075 124.284 121.223 -0.023 0.000 2.318 75 L HA 0.284 4.624 4.340 -0.000 0.000 0.277 75 L C 0.208 177.066 176.870 -0.020 0.000 1.008 75 L CA -0.892 53.927 54.840 -0.034 0.000 0.846 75 L CB 1.083 43.107 42.059 -0.058 0.000 1.220 75 L HN 0.725 nan 8.230 nan 0.000 0.423 76 N N 5.195 123.889 118.700 -0.009 0.000 2.399 76 N HA -0.010 4.730 4.740 -0.000 0.000 0.284 76 N C 0.502 176.014 175.510 0.002 0.000 1.283 76 N CA 0.813 53.864 53.050 0.001 0.000 0.972 76 N CB -0.012 38.480 38.487 0.010 0.000 1.328 76 N HN 0.825 nan 8.380 nan 0.000 0.486 77 N N 1.973 120.678 118.700 0.008 0.000 1.232 77 N HA -0.242 4.498 4.740 -0.000 0.000 0.136 77 N C 0.216 175.742 175.510 0.026 0.000 0.858 77 N CA 1.546 54.611 53.050 0.026 0.000 0.928 77 N CB -1.392 37.115 38.487 0.032 0.000 1.138 77 N HN 0.565 nan 8.380 nan 0.000 0.571 78 G N 0.363 109.206 108.800 0.070 0.000 3.440 78 G HA2 0.374 4.334 3.960 -0.000 0.000 0.263 78 G HA3 0.374 4.334 3.960 -0.000 0.000 0.263 78 G C 0.328 175.223 174.900 -0.010 0.000 1.236 78 G CA 1.229 46.374 45.100 0.076 0.000 0.927 78 G HN 0.751 nan 8.290 nan 0.000 0.530 79 T N -0.839 113.700 114.554 -0.026 0.000 2.590 79 T HA 0.621 4.971 4.350 -0.000 0.000 0.282 79 T C -0.973 173.692 174.700 -0.058 0.000 0.989 79 T CA -0.587 61.489 62.100 -0.040 0.000 1.091 79 T CB 0.637 69.496 68.868 -0.015 0.000 1.460 79 T HN -0.048 nan 8.240 nan 0.000 0.499 80 L N 1.858 123.043 121.223 -0.065 0.000 2.344 80 L HA 0.522 4.862 4.340 -0.000 0.000 0.272 80 L C 1.291 178.143 176.870 -0.029 0.000 1.035 80 L CA -0.757 54.035 54.840 -0.080 0.000 0.807 80 L CB 1.255 43.225 42.059 -0.148 0.000 1.237 80 L HN 0.674 nan 8.230 nan 0.000 0.442 81 Q N 0.634 120.440 119.800 0.010 0.000 2.170 81 Q HA -0.099 4.241 4.340 -0.000 0.000 0.203 81 Q C -0.173 175.939 176.000 0.187 0.000 0.976 81 Q CA 1.450 57.314 55.803 0.102 0.000 0.858 81 Q CB 0.139 28.979 28.738 0.170 0.000 0.907 81 Q HN 0.665 nan 8.270 nan 0.000 0.433 82 H N -4.856 114.184 119.070 -0.050 0.000 2.935 82 H HA 0.264 4.820 4.556 -0.000 0.000 0.297 82 H C -3.145 172.130 175.328 -0.087 0.000 1.423 82 H CA -1.958 54.060 56.048 -0.050 0.000 1.161 82 H CB 0.221 29.964 29.762 -0.031 0.000 1.841 82 H HN -0.242 nan 8.280 nan 0.000 0.506 83 P HA 0.179 nan 4.420 nan 0.000 0.271 83 P C 0.147 177.186 177.300 -0.435 0.000 1.226 83 P CA 0.037 62.930 63.100 -0.346 0.000 0.765 83 P CB 1.452 33.056 31.700 -0.159 0.000 0.835 84 V N 0.687 120.298 119.914 -0.505 0.000 3.182 84 V HA 0.744 4.864 4.120 -0.000 0.000 0.311 84 V C -0.377 175.560 176.094 -0.262 0.000 1.221 84 V CA -1.166 60.931 62.300 -0.338 0.000 1.060 84 V CB 2.061 33.687 31.823 -0.328 0.000 1.164 84 V HN 0.483 nan 8.190 nan 0.000 0.466 85 K N 0.503 120.849 120.400 -0.090 0.000 2.896 85 K HA 0.547 4.867 4.320 -0.000 0.000 0.228 85 K C -0.132 176.478 176.600 0.017 0.000 1.151 85 K CA 0.116 56.414 56.287 0.018 0.000 1.035 85 K CB 0.614 33.229 32.500 0.191 0.000 1.263 85 K HN 1.332 nan 8.250 nan 0.000 0.574 86 G N 1.143 109.927 108.800 -0.027 0.000 2.572 86 G HA2 0.537 4.497 3.960 -0.000 0.000 0.261 86 G HA3 0.537 4.497 3.960 -0.000 0.000 0.261 86 G C -1.057 173.853 174.900 0.017 0.000 1.197 86 G CA -0.369 44.722 45.100 -0.015 0.000 0.870 86 G HN 0.363 nan 8.290 nan 0.000 0.548 87 V N 0.159 120.095 119.914 0.036 0.000 3.242 87 V HA 0.770 4.890 4.120 -0.000 0.000 0.298 87 V C -1.661 174.506 176.094 0.121 0.000 1.352 87 V CA -0.773 61.565 62.300 0.064 0.000 1.052 87 V CB 2.373 34.231 31.823 0.059 0.000 1.101 87 V HN 1.209 nan 8.190 nan 0.000 0.446 88 H N 2.222 121.290 119.070 -0.004 0.000 3.114 88 H HA 0.347 4.903 4.556 -0.000 0.000 0.325 88 H C 0.083 175.414 175.328 0.005 0.000 1.206 88 H CA 0.701 56.749 56.048 -0.001 0.000 1.316 88 H CB 2.086 31.840 29.762 -0.012 0.000 1.981 88 H HN 1.000 nan 8.280 nan 0.000 0.527 89 T N 2.765 117.089 114.554 -0.383 0.000 13.889 89 T HA -0.277 4.073 4.350 -0.000 0.000 0.419 89 T C 1.052 175.726 174.700 -0.045 0.000 1.441 89 T CA 2.384 64.393 62.100 -0.152 0.000 2.341 89 T CB -1.581 67.326 68.868 0.064 0.000 2.774 89 T HN 0.915 nan 8.240 nan 0.000 0.402 90 G N 0.778 109.588 108.800 0.017 0.000 4.100 90 G HA2 0.478 4.438 3.960 -0.000 0.000 0.294 90 G HA3 0.478 4.438 3.960 -0.000 0.000 0.294 90 G C -0.253 174.674 174.900 0.044 0.000 1.040 90 G CA 0.992 46.106 45.100 0.023 0.000 0.829 90 G HN 0.787 nan 8.290 nan 0.000 0.505 91 S N 0.976 116.710 115.700 0.056 0.000 2.594 91 S HA 0.477 4.947 4.470 -0.000 0.000 0.322 91 S C -0.061 174.575 174.600 0.060 0.000 1.085 91 S CA -0.826 57.408 58.200 0.056 0.000 1.116 91 S CB 0.351 63.578 63.200 0.044 0.000 0.979 91 S HN 0.287 nan 8.310 nan 0.000 0.465 92 R N 3.616 124.167 120.500 0.084 0.000 2.202 92 R HA 0.426 4.766 4.340 -0.000 0.000 0.334 92 R C -0.741 175.584 176.300 0.042 0.000 1.036 92 R CA -0.469 55.698 56.100 0.111 0.000 0.878 92 R CB 0.866 31.294 30.300 0.214 0.000 1.067 92 R HN 0.383 nan 8.270 nan 0.000 0.457 93 V N 4.124 124.047 119.914 0.014 0.000 2.581 93 V HA 0.465 4.585 4.120 -0.000 0.000 0.303 93 V C -0.546 175.566 176.094 0.029 0.000 1.041 93 V CA -0.900 61.368 62.300 -0.053 0.000 0.907 93 V CB 1.682 33.464 31.823 -0.069 0.000 0.994 93 V HN 0.629 nan 8.190 nan 0.000 0.442 94 F N 5.011 124.855 119.950 -0.177 0.000 2.499 94 F HA 0.808 5.335 4.527 -0.000 0.000 0.333 94 F C -0.588 175.150 175.800 -0.104 0.000 1.138 94 F CA -0.681 57.259 58.000 -0.100 0.000 0.945 94 F CB 1.688 40.660 39.000 -0.047 0.000 1.181 94 F HN 0.462 nan 8.300 nan 0.000 0.435 95 M N 5.264 124.402 119.600 -0.770 0.000 2.578 95 M HA 0.487 4.967 4.480 -0.000 0.000 0.321 95 M C -1.238 174.525 176.300 -0.895 0.000 1.182 95 M CA -0.177 54.735 55.300 -0.646 0.000 0.965 95 M CB 1.922 34.291 32.600 -0.384 0.000 1.694 95 M HN 0.706 nan 8.290 nan 0.000 0.461 96 Q N 4.248 123.734 119.800 -0.524 0.000 2.327 96 Q HA 0.505 4.845 4.340 -0.000 0.000 0.265 96 Q C -2.846 173.057 176.000 -0.161 0.000 0.993 96 Q CA -1.716 53.879 55.803 -0.346 0.000 0.885 96 Q CB 2.506 31.110 28.738 -0.223 0.000 1.379 96 Q HN 0.344 nan 8.270 nan 0.000 0.408 97 P HA 0.216 nan 4.420 nan 0.000 0.271 97 P C -1.279 176.009 177.300 -0.021 0.000 1.216 97 P CA 0.126 63.190 63.100 -0.060 0.000 0.776 97 P CB 1.304 32.980 31.700 -0.040 0.000 0.881 98 A N 2.417 125.231 122.820 -0.011 0.000 2.386 98 A HA 0.554 4.874 4.320 -0.000 0.000 0.308 98 A C 0.235 177.827 177.584 0.013 0.000 1.128 98 A CA -0.695 51.347 52.037 0.007 0.000 0.789 98 A CB 1.065 20.071 19.000 0.010 0.000 1.325 98 A HN 0.493 nan 8.150 nan 0.000 0.437 99 S N -0.320 115.390 115.700 0.017 0.000 2.584 99 S HA 0.148 4.618 4.470 -0.000 0.000 0.270 99 S C 0.161 174.773 174.600 0.020 0.000 1.346 99 S CA -0.236 57.975 58.200 0.017 0.000 1.018 99 S CB 0.021 63.231 63.200 0.016 0.000 0.899 99 S HN 0.570 nan 8.310 nan 0.000 0.542 100 E N 1.081 121.293 120.200 0.020 0.000 2.415 100 E HA 0.320 4.670 4.350 -0.000 0.000 0.260 100 E C 1.060 177.668 176.600 0.013 0.000 1.016 100 E CA 0.612 57.024 56.400 0.021 0.000 0.924 100 E CB 0.261 29.971 29.700 0.016 0.000 0.961 100 E HN 0.946 nan 8.360 nan 0.000 0.459 101 G N 3.078 111.886 108.800 0.014 0.000 2.238 101 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 101 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 101 G C 1.155 176.062 174.900 0.011 0.000 0.996 101 G CA 0.218 45.322 45.100 0.006 0.000 0.632 101 G HN 0.527 nan 8.290 nan 0.000 0.503 102 T N 1.097 115.661 114.554 0.017 0.000 2.929 102 T HA 0.365 4.715 4.350 -0.000 0.000 0.271 102 T C 1.901 176.613 174.700 0.019 0.000 1.085 102 T CA 2.032 64.143 62.100 0.017 0.000 1.125 102 T CB -0.476 68.403 68.868 0.019 0.000 0.874 102 T HN 2.248 nan 8.240 nan 0.000 0.494 103 G N 0.868 109.684 108.800 0.026 0.000 2.829 103 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.628 103 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.628 103 G C -0.563 174.354 174.900 0.027 0.000 1.412 103 G CA -0.427 44.690 45.100 0.029 0.000 0.864 103 G HN 0.544 nan 8.290 nan 0.000 0.544 104 I N 0.743 121.329 120.570 0.026 0.000 2.428 104 I HA 0.746 4.916 4.170 -0.000 0.000 0.296 104 I C 0.513 176.633 176.117 0.006 0.000 0.985 104 I CA -1.460 59.847 61.300 0.011 0.000 1.260 104 I CB 0.775 38.781 38.000 0.009 0.000 1.389 104 I HN 0.687 nan 8.210 nan 0.000 0.484 105 I N 5.506 126.075 120.570 -0.002 0.000 2.563 105 I HA 0.765 4.935 4.170 -0.000 0.000 0.281 105 I C -0.949 175.163 176.117 -0.008 0.000 1.110 105 I CA -0.384 60.916 61.300 0.000 0.000 1.073 105 I CB 1.165 39.170 38.000 0.009 0.000 1.215 105 I HN 0.567 nan 8.210 nan 0.000 0.460 106 A N 3.587 126.398 122.820 -0.014 0.000 2.593 106 A HA 0.917 5.237 4.320 -0.000 0.000 0.290 106 A C 0.023 177.594 177.584 -0.022 0.000 1.126 106 A CA -0.360 51.662 52.037 -0.025 0.000 0.695 106 A CB 1.140 20.116 19.000 -0.040 0.000 1.290 106 A HN 0.920 nan 8.150 nan 0.000 0.414 107 G N -0.617 108.165 108.800 -0.029 0.000 2.647 107 G HA2 0.398 4.358 3.960 -0.000 0.000 0.234 107 G HA3 0.398 4.358 3.960 -0.000 0.000 0.234 107 G C 1.121 176.010 174.900 -0.017 0.000 1.252 107 G CA 0.277 45.364 45.100 -0.022 0.000 0.846 107 G HN 1.730 nan 8.290 nan 0.000 0.589 108 G N -0.242 108.552 108.800 -0.010 0.000 2.615 108 G HA2 0.142 4.102 3.960 -0.000 0.000 0.213 108 G HA3 0.142 4.102 3.960 -0.000 0.000 0.213 108 G C 1.236 176.131 174.900 -0.008 0.000 1.135 108 G CA 1.482 46.578 45.100 -0.006 0.000 0.772 108 G HN 1.028 nan 8.290 nan 0.000 0.542 109 A N -1.068 121.743 122.820 -0.016 0.000 2.312 109 A HA 0.526 4.846 4.320 -0.000 0.000 0.215 109 A C 2.035 179.600 177.584 -0.032 0.000 1.256 109 A CA 0.154 52.180 52.037 -0.019 0.000 0.966 109 A CB 0.132 19.120 19.000 -0.020 0.000 1.053 109 A HN 0.271 nan 8.150 nan 0.000 0.510 110 M N 0.199 119.776 119.600 -0.038 0.000 2.191 110 M HA -0.051 4.429 4.480 -0.000 0.000 0.262 110 M C 2.415 178.685 176.300 -0.050 0.000 1.083 110 M CA 1.522 56.790 55.300 -0.053 0.000 1.154 110 M CB -0.275 32.288 32.600 -0.061 0.000 1.344 110 M HN 0.601 nan 8.290 nan 0.000 0.431 111 R N 0.838 121.315 120.500 -0.038 0.000 2.139 111 R HA -0.106 4.234 4.340 -0.000 0.000 0.243 111 R C 1.954 178.237 176.300 -0.028 0.000 1.145 111 R CA 1.553 57.633 56.100 -0.032 0.000 0.976 111 R CB -1.202 29.087 30.300 -0.019 0.000 0.866 111 R HN 0.279 nan 8.270 nan 0.000 0.449 112 A N 2.027 124.835 122.820 -0.021 0.000 1.909 112 A HA -0.260 4.060 4.320 -0.000 0.000 0.221 112 A C 2.550 180.124 177.584 -0.017 0.000 1.223 112 A CA 2.911 54.941 52.037 -0.012 0.000 0.658 112 A CB -1.029 17.968 19.000 -0.005 0.000 0.831 112 A HN 0.389 nan 8.150 nan 0.000 0.462 113 V N -2.310 117.584 119.914 -0.033 0.000 2.323 113 V HA -0.116 4.004 4.120 -0.000 0.000 0.244 113 V C 2.326 178.386 176.094 -0.056 0.000 1.041 113 V CA 1.700 63.974 62.300 -0.043 0.000 1.025 113 V CB -1.146 30.633 31.823 -0.073 0.000 0.656 113 V HN 0.459 nan 8.190 nan 0.000 0.451 114 L N 0.257 121.440 121.223 -0.068 0.000 2.189 114 L HA -0.151 4.189 4.340 -0.000 0.000 0.214 114 L C 2.977 179.801 176.870 -0.077 0.000 1.097 114 L CA 2.109 56.901 54.840 -0.081 0.000 0.764 114 L CB -0.687 41.324 42.059 -0.080 0.000 0.900 114 L HN 0.509 nan 8.230 nan 0.000 0.436 115 E N 0.707 120.879 120.200 -0.047 0.000 2.016 115 E HA -0.160 4.190 4.350 -0.000 0.000 0.190 115 E C 2.105 178.686 176.600 -0.031 0.000 0.985 115 E CA 1.869 58.252 56.400 -0.028 0.000 0.802 115 E CB -0.037 29.661 29.700 -0.003 0.000 0.762 115 E HN 0.359 nan 8.360 nan 0.000 0.448 116 V N -0.874 119.028 119.914 -0.021 0.000 3.383 116 V HA 0.115 4.235 4.120 -0.000 0.000 0.272 116 V C 1.898 177.974 176.094 -0.031 0.000 1.181 116 V CA 1.443 63.735 62.300 -0.013 0.000 1.171 116 V CB -0.549 31.274 31.823 0.001 0.000 0.800 116 V HN 0.278 nan 8.190 nan 0.000 0.515 117 A N 0.032 122.816 122.820 -0.060 0.000 2.132 117 A HA 0.524 4.844 4.320 -0.000 0.000 0.213 117 A C 2.141 179.658 177.584 -0.113 0.000 1.154 117 A CA 1.085 53.075 52.037 -0.077 0.000 0.753 117 A CB -0.275 18.672 19.000 -0.089 0.000 0.826 117 A HN 1.608 nan 8.150 nan 0.000 0.469 118 G N -1.695 107.006 108.800 -0.166 0.000 2.201 118 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.212 118 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.212 118 G C 0.188 174.718 174.900 -0.615 0.000 0.994 118 G CA -0.071 44.852 45.100 -0.295 0.000 0.644 118 G HN 0.870 nan 8.290 nan 0.000 0.508 119 V N 2.432 122.116 119.914 -0.383 0.000 2.529 119 V HA 0.349 4.469 4.120 -0.000 0.000 0.292 119 V C 1.422 177.303 176.094 -0.354 0.000 1.028 119 V CA 0.363 62.466 62.300 -0.329 0.000 1.074 119 V CB 0.845 32.566 31.823 -0.171 0.000 0.958 119 V HN 0.364 nan 8.190 nan 0.000 0.481 120 H N 2.413 121.469 119.070 -0.023 0.000 2.501 120 H HA 0.252 4.808 4.556 -0.000 0.000 0.281 120 H C 0.111 175.428 175.328 -0.018 0.000 0.988 120 H CA 0.216 56.254 56.048 -0.018 0.000 1.232 120 H CB 0.647 30.401 29.762 -0.013 0.000 1.455 120 H HN 0.560 nan 8.280 nan 0.000 0.501 121 N N 1.824 120.578 118.700 0.089 0.000 2.531 121 N HA 0.359 5.099 4.740 -0.000 0.000 0.268 121 N C -0.731 174.781 175.510 0.004 0.000 1.023 121 N CA -0.103 52.973 53.050 0.044 0.000 0.896 121 N CB 2.900 41.416 38.487 0.047 0.000 1.233 121 N HN -0.022 nan 8.380 nan 0.000 0.512 122 V N -1.070 118.839 119.914 -0.008 0.000 3.048 122 V HA 0.593 4.713 4.120 -0.000 0.000 0.303 122 V C -0.889 175.194 176.094 -0.018 0.000 1.214 122 V CA -1.226 61.056 62.300 -0.031 0.000 0.984 122 V CB 1.831 33.614 31.823 -0.067 0.000 1.054 122 V HN 0.292 nan 8.190 nan 0.000 0.430 123 L N 0.689 121.905 121.223 -0.013 0.000 2.732 123 L HA 0.992 5.332 4.340 -0.000 0.000 0.246 123 L C 0.359 177.255 176.870 0.042 0.000 1.407 123 L CA -0.533 54.320 54.840 0.021 0.000 0.861 123 L CB 0.194 42.282 42.059 0.048 0.000 1.161 123 L HN 0.961 nan 8.230 nan 0.000 0.510 124 A N 1.022 123.836 122.820 -0.010 0.000 2.271 124 A HA 0.903 5.223 4.320 -0.000 0.000 0.288 124 A C 0.010 177.615 177.584 0.035 0.000 1.094 124 A CA -0.331 51.698 52.037 -0.013 0.000 0.828 124 A CB 1.204 20.133 19.000 -0.119 0.000 1.091 124 A HN 0.485 nan 8.150 nan 0.000 0.493 125 K N -0.675 119.759 120.400 0.057 0.000 2.557 125 K HA 0.657 4.977 4.320 -0.000 0.000 0.257 125 K C -1.395 175.001 176.600 -0.339 0.000 0.933 125 K CA 0.391 56.621 56.287 -0.094 0.000 0.820 125 K CB 1.638 34.105 32.500 -0.055 0.000 1.330 125 K HN 1.300 nan 8.250 nan 0.000 0.432 126 A N 3.460 126.035 122.820 -0.409 0.000 2.371 126 A HA 0.780 5.100 4.320 -0.000 0.000 0.311 126 A C -1.428 175.867 177.584 -0.481 0.000 1.068 126 A CA -0.629 51.116 52.037 -0.487 0.000 0.744 126 A CB 0.395 19.276 19.000 -0.198 0.000 1.239 126 A HN 0.611 nan 8.150 nan 0.000 0.435 127 Y N 1.032 121.350 120.300 0.030 0.000 2.853 127 Y HA 0.804 5.354 4.550 -0.000 0.000 0.332 127 Y C 1.498 177.406 175.900 0.013 0.000 1.229 127 Y CA -0.181 57.928 58.100 0.014 0.000 1.177 127 Y CB -0.092 38.370 38.460 0.003 0.000 1.435 127 Y HN 1.490 nan 8.280 nan 0.000 0.659 128 G N 0.153 109.082 108.800 0.214 0.000 2.559 128 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.282 128 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.282 128 G C -0.084 174.860 174.900 0.073 0.000 1.177 128 G CA 0.060 45.228 45.100 0.113 0.000 0.960 128 G HN 0.888 nan 8.290 nan 0.000 0.540 129 S N 0.687 116.420 115.700 0.055 0.000 2.525 129 S HA 0.566 5.036 4.470 -0.000 0.000 0.278 129 S C 1.413 176.030 174.600 0.028 0.000 1.234 129 S CA 0.987 59.209 58.200 0.037 0.000 1.058 129 S CB 1.171 64.391 63.200 0.033 0.000 0.983 129 S HN 1.750 nan 8.310 nan 0.000 0.495 130 T N 1.389 115.955 114.554 0.020 0.000 3.092 130 T HA 0.224 4.574 4.350 -0.000 0.000 0.258 130 T C 0.399 175.099 174.700 0.000 0.000 1.031 130 T CA -0.427 61.678 62.100 0.007 0.000 0.925 130 T CB -0.701 68.172 68.868 0.009 0.000 1.036 130 T HN 0.613 nan 8.240 nan 0.000 0.544 131 N N 3.415 122.116 118.700 0.003 0.000 2.412 131 N HA 0.098 4.838 4.740 -0.000 0.000 0.254 131 N C -0.856 174.641 175.510 -0.021 0.000 1.232 131 N CA -1.184 51.862 53.050 -0.006 0.000 0.880 131 N CB 1.052 39.537 38.487 -0.004 0.000 1.076 131 N HN 0.016 nan 8.380 nan 0.000 0.458 132 P HA -0.211 nan 4.420 nan 0.000 0.211 132 P C 1.328 178.583 177.300 -0.075 0.000 1.179 132 P CA 1.577 64.649 63.100 -0.046 0.000 0.910 132 P CB -0.016 31.660 31.700 -0.041 0.000 0.785 133 I N -0.239 120.251 120.570 -0.132 0.000 2.285 133 I HA -0.298 3.872 4.170 -0.000 0.000 0.253 133 I C 2.189 178.243 176.117 -0.105 0.000 1.104 133 I CA 1.650 62.827 61.300 -0.205 0.000 1.372 133 I CB -0.726 37.081 38.000 -0.321 0.000 1.057 133 I HN 0.059 nan 8.210 nan 0.000 0.431 134 N N -0.273 118.397 118.700 -0.049 0.000 2.439 134 N HA 0.014 4.754 4.740 -0.000 0.000 0.176 134 N C 1.927 177.427 175.510 -0.016 0.000 1.029 134 N CA 0.690 53.745 53.050 0.010 0.000 0.886 134 N CB -0.072 38.461 38.487 0.077 0.000 1.057 134 N HN 0.118 nan 8.380 nan 0.000 0.437 135 V N 1.636 121.533 119.914 -0.028 0.000 2.220 135 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 135 V C 2.481 178.526 176.094 -0.081 0.000 1.049 135 V CA 1.697 63.972 62.300 -0.042 0.000 1.003 135 V CB -0.780 31.018 31.823 -0.041 0.000 0.634 135 V HN 0.100 nan 8.190 nan 0.000 0.444 136 V N 0.348 120.209 119.914 -0.088 0.000 2.250 136 V HA -0.414 3.706 4.120 -0.000 0.000 0.253 136 V C 2.620 178.571 176.094 -0.237 0.000 1.065 136 V CA 3.098 65.323 62.300 -0.125 0.000 1.039 136 V CB -0.589 31.196 31.823 -0.063 0.000 0.647 136 V HN 0.612 nan 8.190 nan 0.000 0.446 137 R N -0.316 120.029 120.500 -0.258 0.000 2.091 137 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 137 R C 2.284 178.394 176.300 -0.315 0.000 1.136 137 R CA 1.977 57.825 56.100 -0.420 0.000 0.959 137 R CB -0.674 29.351 30.300 -0.458 0.000 0.856 137 R HN 0.649 nan 8.270 nan 0.000 0.437 138 A N -0.273 122.448 122.820 -0.165 0.000 1.930 138 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 138 A C 2.129 179.647 177.584 -0.108 0.000 1.175 138 A CA 1.872 53.871 52.037 -0.062 0.000 0.627 138 A CB -0.762 18.244 19.000 0.011 0.000 0.815 138 A HN 0.485 nan 8.150 nan 0.000 0.443 139 T N 0.578 115.048 114.554 -0.139 0.000 2.720 139 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 139 T C 1.798 176.393 174.700 -0.176 0.000 1.037 139 T CA 1.598 63.611 62.100 -0.145 0.000 1.144 139 T CB -0.437 68.347 68.868 -0.139 0.000 0.864 139 T HN 0.437 nan 8.240 nan 0.000 0.444 140 I N 1.352 121.773 120.570 -0.248 0.000 2.202 140 I HA -0.168 4.002 4.170 -0.000 0.000 0.242 140 I C 2.700 178.695 176.117 -0.204 0.000 1.091 140 I CA 1.341 62.474 61.300 -0.278 0.000 1.368 140 I CB -0.452 37.247 38.000 -0.502 0.000 1.058 140 I HN 0.276 nan 8.210 nan 0.000 0.410 141 D N 1.301 121.590 120.400 -0.184 0.000 2.133 141 D HA -0.195 4.445 4.640 -0.000 0.000 0.195 141 D C 2.102 178.352 176.300 -0.084 0.000 0.997 141 D CA 1.856 55.793 54.000 -0.104 0.000 0.840 141 D CB -0.070 40.698 40.800 -0.053 0.000 0.947 141 D HN 0.383 nan 8.370 nan 0.000 0.452 142 G N 1.106 109.847 108.800 -0.098 0.000 2.446 142 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 142 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 142 G C 2.049 176.879 174.900 -0.117 0.000 1.168 142 G CA 0.856 45.893 45.100 -0.105 0.000 0.771 142 G HN 0.343 nan 8.290 nan 0.000 0.551 143 L N 0.281 121.429 121.223 -0.125 0.000 2.012 143 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 143 L C 2.483 179.305 176.870 -0.080 0.000 1.073 143 L CA 1.264 56.036 54.840 -0.114 0.000 0.748 143 L CB -0.525 41.465 42.059 -0.116 0.000 0.891 143 L HN 0.247 nan 8.230 nan 0.000 0.431 144 E N -0.071 120.084 120.200 -0.075 0.000 2.495 144 E HA -0.142 4.208 4.350 -0.000 0.000 0.204 144 E C 1.188 177.772 176.600 -0.026 0.000 1.163 144 E CA 0.025 56.397 56.400 -0.046 0.000 0.922 144 E CB -0.119 29.552 29.700 -0.048 0.000 0.918 144 E HN 0.399 nan 8.360 nan 0.000 0.537 145 N N 0.459 119.142 118.700 -0.028 0.000 2.428 145 N HA -0.003 4.737 4.740 -0.000 0.000 0.249 145 N C 0.371 175.901 175.510 0.034 0.000 1.092 145 N CA -0.006 53.044 53.050 0.000 0.000 0.833 145 N CB 0.402 38.886 38.487 -0.004 0.000 1.575 145 N HN 0.104 nan 8.380 nan 0.000 0.476 146 M N 2.503 122.104 119.600 0.001 0.000 2.453 146 M HA 0.022 4.502 4.480 -0.000 0.000 0.420 146 M C -1.046 175.366 176.300 0.187 0.000 1.649 146 M CA 0.425 55.773 55.300 0.080 0.000 0.937 146 M CB -0.851 31.681 32.600 -0.113 0.000 2.111 146 M HN -0.079 nan 8.290 nan 0.000 0.497 147 N N 2.716 121.595 118.700 0.299 0.000 2.525 147 N HA 0.329 5.069 4.740 -0.000 0.000 0.271 147 N C -0.306 175.239 175.510 0.059 0.000 1.194 147 N CA -0.254 52.852 53.050 0.092 0.000 0.964 147 N CB 1.069 39.553 38.487 -0.004 0.000 1.126 147 N HN 0.803 nan 8.380 nan 0.000 0.452 148 S N 0.896 116.610 115.700 0.023 0.000 2.617 148 S HA 0.416 4.886 4.470 -0.000 0.000 0.283 148 S C -1.711 172.880 174.600 -0.014 0.000 1.189 148 S CA -1.230 56.978 58.200 0.014 0.000 1.036 148 S CB 2.050 65.258 63.200 0.012 0.000 1.014 148 S HN 0.393 nan 8.310 nan 0.000 0.522 149 P HA -0.187 nan 4.420 nan 0.000 0.217 149 P C 1.243 178.533 177.300 -0.017 0.000 1.150 149 P CA 1.317 64.403 63.100 -0.023 0.000 0.832 149 P CB -0.004 31.687 31.700 -0.015 0.000 0.787 150 E N -1.043 119.152 120.200 -0.009 0.000 2.274 150 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 150 E C 1.900 178.495 176.600 -0.008 0.000 0.996 150 E CA 0.761 57.157 56.400 -0.007 0.000 0.840 150 E CB -0.774 28.925 29.700 -0.003 0.000 0.772 150 E HN 0.158 nan 8.360 nan 0.000 0.491 151 M N 1.230 120.825 119.600 -0.008 0.000 2.248 151 M HA 0.005 4.485 4.480 -0.000 0.000 0.265 151 M C 2.249 178.541 176.300 -0.014 0.000 1.079 151 M CA 0.501 55.796 55.300 -0.008 0.000 1.150 151 M CB -0.267 32.331 32.600 -0.004 0.000 1.366 151 M HN -0.010 nan 8.290 nan 0.000 0.433 152 V N 0.814 120.714 119.914 -0.023 0.000 2.332 152 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 152 V C 2.654 178.735 176.094 -0.022 0.000 1.055 152 V CA 1.908 64.190 62.300 -0.030 0.000 1.038 152 V CB -1.534 30.259 31.823 -0.048 0.000 0.651 152 V HN 0.531 nan 8.190 nan 0.000 0.450 153 A N -0.092 122.717 122.820 -0.018 0.000 1.877 153 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 153 A C 2.449 180.027 177.584 -0.010 0.000 1.186 153 A CA 2.145 54.174 52.037 -0.013 0.000 0.620 153 A CB -0.850 18.144 19.000 -0.011 0.000 0.822 153 A HN 0.574 nan 8.150 nan 0.000 0.443 154 A N -0.047 122.768 122.820 -0.008 0.000 1.865 154 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 154 A C 2.144 179.725 177.584 -0.006 0.000 1.191 154 A CA 2.203 54.237 52.037 -0.006 0.000 0.623 154 A CB -0.608 18.390 19.000 -0.004 0.000 0.826 154 A HN 0.576 nan 8.150 nan 0.000 0.444 155 K N 0.242 120.637 120.400 -0.007 0.000 2.015 155 K HA -0.204 4.116 4.320 -0.000 0.000 0.216 155 K C 1.139 177.735 176.600 -0.007 0.000 1.052 155 K CA 1.826 58.109 56.287 -0.007 0.000 0.937 155 K CB -0.192 32.303 32.500 -0.009 0.000 0.719 155 K HN 0.592 nan 8.250 nan 0.000 0.446 156 R N -0.056 120.439 120.500 -0.009 0.000 3.311 156 R HA 0.242 4.582 4.340 -0.000 0.000 0.332 156 R C 0.348 176.644 176.300 -0.007 0.000 1.317 156 R CA -0.154 55.941 56.100 -0.008 0.000 1.192 156 R CB 1.036 31.330 30.300 -0.010 0.000 1.454 156 R HN 0.225 nan 8.270 nan 0.000 0.605 157 G N 1.057 109.853 108.800 -0.006 0.000 3.267 157 G HA2 0.379 4.339 3.960 -0.000 0.000 0.200 157 G HA3 0.379 4.339 3.960 -0.000 0.000 0.200 157 G C -0.995 173.902 174.900 -0.003 0.000 1.603 157 G CA -0.625 44.472 45.100 -0.005 0.000 0.753 157 G HN 0.212 nan 8.290 nan 0.000 0.755 158 K N 0.000 120.398 120.400 -0.003 0.000 2.780 158 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 158 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 158 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543